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Theoretical Investigation of CH3CF2O2+HOO Reaction
Xue-li Cheng*1, Gui-xin Li2, Zuo-mao Wang3, Yan-yun Zhao1,3, Yi-feng Sun1
1.Department of Chemistry, Taishan University, Tai'an 271021, China;2.Department of Philosophy, Taishan University, Tai'an 271021, China;3.Department of Chemistry, Qufu Normal University, Qufu 273165, China
Abstract:
The reactions of CH3CF2O2 with HOO are important chemical cyclic processes of photochemical contamination. In this paper, the reaction pathways and reaction mechanism of CH3CF2O2+HOO are investigated extensively with the Gaussian 98 package at the B3LYP/6-311++G** basis sets. The use of vibrational mode analysis and electron population analysis to reveal the reaction mechanism is firstly reported. The study shows that CH3CF2CO2+HOO→IM1→TS1→CH3CF2O2H+O2 channel is the energetically most favorable, CH3CF2CO2H and O2 are the principal products, and the formation of CH3OH and CF2O is also possible.
Key words:  CH3CF2CO2 radical, Vibrational mode analysis, Population analysis
FundProject:
CH3CF2O2+HOO反应的理论研究
程学礼*1, 李桂新2, 王作茂3, 赵燕云1,3, 孙一峰1
1.泰山学院化学系,泰安 271021;2.泰山学院政治系,泰安 271021;3.曲阜师范大学化学科学学院,曲阜 273165
摘要:
使用Gaussian98程序包,在B3LYP/6-311++G**基组水平上对CH3CF2O2+HOO的各反应通道进行了充分研究,过渡态和产物间的联系通过IRC确认.用振动模式分析和电子布居分析对所有反应通道进行了讨论以阐明反应机理.研究结果表明,在能量上CH3CF2CO2+HOO→IM1→TS1→CH3CF2O2H+O2通道最为有利,CH3CF2O2H和O2是主要产物,但CH3OH和CF2O的生成也是可能的.
关键词:  CH3CF2CO2自由基,振动模式分析,布居分析
DOI:10.1088/1674-0068/20/03/243-248
分类号: